2-chloro-N-[4-[[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]methyl]cyclohexyl]-5-methylbenzamide

C23H31ClN4O — CID 58317388

IUPAC2-chloro-N-[4-[[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]methyl]cyclohexyl]-5-methylbenzamide
SMILESCc1ccc(Cl)c(C(=O)NC2CCC(CNc3ccc(CN(C)C)cn3)CC2)c1
InChIInChI=1S/C23H31ClN4O/c1-16-4-10-21(24)20(12-16)23(29)27-19-8-5-17(6-9-19)13-25-22-11-7-18(14-26-22)15-28(2)3/h4,7,10-12,14,17,19H,5-6,8-9,13,15H2,1-3H3,(H,25,26)(H,27,29)
InChIKeyCWXGUOULBJGICJ-UHFFFAOYSA-N
MW414.98 g/mol
LogP4.51
Rot. Bonds7

About 2-chloro-N-[4-[[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]methyl]cyclohexyl]-5-methylbenzamide

2-chloro-N-[4-[[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]methyl]cyclohexyl]-5-methylbenzamide (PubChem CID 58317388) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is 2-chloro-N-[4-[[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]methyl]cyclohexyl]-5-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]methyl]cyclohexyl]-5-methylbenzamide
PubChem CID58317388
Molecular FormulaC23H31ClN4O
Molecular Weight414.98 g/mol
Exact Mass414.22
IUPAC Name2-chloro-N-[4-[[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]methyl]cyclohexyl]-5-methylbenzamide
SMILESCc1ccc(Cl)c(C(=O)NC2CCC(CNc3ccc(CN(C)C)cn3)CC2)c1
InChIInChI=1S/C23H31ClN4O/c1-16-4-10-21(24)20(12-16)23(29)27-19-8-5-17(6-9-19)13-25-22-11-7-18(14-26-22)15-28(2)3/h4,7,10-12,14,17,19H,5-6,8-9,13,15H2,1-3H3,(H,25,26)(H,27,29)
InChIKeyCWXGUOULBJGICJ-UHFFFAOYSA-N
XLogP4.51
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-methyl-N-[4-[[(5-methyl-3-pyridinyl)amino]methyl]cyclohexyl]benzamide
CID 143937089
2,5-dichloro-N-[4-[[(6-methoxy-2-pyridinyl)amino]methyl]cyclohexyl]benzamide
CID 68544319
N-[(4-chlorocyclohexyl)methyl]-5-methylpyridin-2-amine
CID 106125721
2-chloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 174488816
2,5-dichloro-N-[4-[[[5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]methyl]cyclohexyl]benzamide
CID 57465887
3,4-dichloro-N-[4-[[[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 23026897
5-chloro-2-methyl-N-[4-[(pyrimidin-2-ylamino)methyl]cyclohexyl]pyridine-3-carboxamide
CID 44814574
2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317272
5-chloro-2-(ethylamino)-N-(4-methylcyclohexyl)pyridine-4-carboxamide
CID 104983746
2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide
CID 58317319
2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317406
5-chloro-N-cyclohexyl-2-(ethylamino)pyridine-4-carboxamide
CID 114921677

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]methyl]cyclohexyl]-5-methylbenzamide?
The IUPAC name of 2-chloro-N-[4-[[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]methyl]cyclohexyl]-5-methylbenzamide (CID 58317388) is 2-chloro-N-[4-[[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]methyl]cyclohexyl]-5-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[4-[[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]methyl]cyclohexyl]-5-methylbenzamide?
The canonical SMILES for 2-chloro-N-[4-[[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]methyl]cyclohexyl]-5-methylbenzamide is Cc1ccc(Cl)c(C(=O)NC2CCC(CNc3ccc(CN(C)C)cn3)CC2)c1.
What is the InChIKey of 2-chloro-N-[4-[[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]methyl]cyclohexyl]-5-methylbenzamide?
The InChIKey is CWXGUOULBJGICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O/c1-16-4-10-21(24)20(12-16)23(29)27-19-8-5-17(6-9-19)13-25-22-11-7-18(14-26-22)15-28(2)3/h4,7,10-12,14,17,19H,5-6,8-9,13,15H2,1-3H3,(H,25,26)(H,27,29).
What are the key properties of 2-chloro-N-[4-[[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]methyl]cyclohexyl]-5-methylbenzamide?
2-chloro-N-[4-[[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]methyl]cyclohexyl]-5-methylbenzamide has a molecular weight of 414.98 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]methyl]cyclohexyl]-5-methylbenzamide is sourced from PubChem (CID 58317388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).